2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide

C37H47N5O5 — CID 44601800

About 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide

2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 44601800) has the molecular formula C37H47N5O5 and a molecular weight of 641.81 g/mol. Its IUPAC name is 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
• PubChem CID: 44601800
• Molecular Formula: C37H47N5O5
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.36
• IUPAC Name: 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCc2ccccn2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1
• InChI: InChI=1S/C37H47N5O5/c1-46-28-9-10-32-30(24-28)29-13-17-42-35(44)26(23-33(43)39-16-12-27-8-4-5-15-38-27)22-31(36(45)41-18-20-47-21-19-41)37(42,34(29)40-32)14-11-25-6-2-3-7-25/h4-5,8-10,15,24-26,31,40H,2-3,6-7,11-14,16-23H2,1H3,(H,39,43)/t26?,31-,37+/m1/s1
• InChIKey: YEDLKHTVQSDDAJ-QZXNFUCGSA-N
• XLogP: 4.37
• TPSA: 116.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide?

The IUPAC name of 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide (CID 44601800) is 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide.

What is the SMILES notation for 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide?

The canonical SMILES for 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCc2ccccn2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1.

What is the InChIKey of 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide?

The InChIKey is YEDLKHTVQSDDAJ-QZXNFUCGSA-N. The full InChI is InChI=1S/C37H47N5O5/c1-46-28-9-10-32-30(24-28)29-13-17-42-35(44)26(23-33(43)39-16-12-27-8-4-5-15-38-27)22-31(36(45)41-18-20-47-21-19-41)37(42,34(29)40-32)14-11-25-6-2-3-7-25/h4-5,8-10,15,24-26,31,40H,2-3,6-7,11-14,16-23H2,1H3,(H,39,43)/t26?,31-,37+/m1/s1.

What are the key properties of 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide?

2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 641.81 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 44601800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).